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    Docusate

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    2D Structure
    Also known as: 7491-09-0, Rectalad enema, Rectalad, Dioctyl potassium sulfosuccinate, Cik9f54zhr, Potassium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
    Molecular Formula
    C20H37KO7S
    Molecular Weight
    460.7  g/mol
    InChI Key
    CACRHRQTJDKAPJ-UHFFFAOYSA-M
    FDA UNII
    CIK9F54ZHR
    All-purpose surfactant, wetting agent, and solubilizer used in the drug, cosmetics, and food industries. It has also been used in laxatives and as cerumenolytics. It is usually administered as either the calcium, potassium, or sodium salt.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    potassium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
    2.1.2 InChI
    InChI=1S/C20H38O7S.K/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
    2.1.3 InChI Key
    CACRHRQTJDKAPJ-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[K+]
    2.2 Other Identifiers
    2.2.1 UNII
    CIK9F54ZHR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Aerosol Ot

    2. Colace

    3. Deh Na Ss

    4. Deh-na-ss

    5. Diethylhexyl Sodium Sulfosuccinate

    6. Dioctyl Sulfosuccinate

    7. Dioctyl Sulfosuccinate, Sodium

    8. Dioctyl Sulfosuccinates

    9. Dioctyl Sulfosuccinic Acid

    10. Dioctyl Sulfosuccinic Acid, Ammonium Salt

    11. Dioctyl Sulfosuccinic Acid, Barium Salt

    12. Dioctyl Sulfosuccinic Acid, Calcium Salt

    13. Dioctyl Sulfosuccinic Acid, Magnesium Salt

    14. Dioctyl Sulfosuccinic Acid, Potassium Salt

    15. Dioctyl Sulfosuccinic Acid, Sodium Salt

    16. Dioctylsulfosuccinate

    17. Dioctylsulphosuccinate, Sodium

    18. Docusate

    19. Docusate Calcium

    20. Docusate Sodium

    21. Doss

    22. Sodium Bis(2-ethylhexyl)sulfosuccinate

    23. Sodium Dioctyl Sulfosuccinate

    24. Sodium Dioctylsulphosuccinate

    25. Sodium Sulfosuccinate, Diethylhexyl

    26. Sulfosuccinate, Diethylhexyl Sodium

    27. Sulfosuccinate, Dioctyl

    28. Sulfosuccinates, Dioctyl

    29. Sulfosuccinic Acid Bis(2-ethylhexyl) Ester

    2.3.2 Depositor-Supplied Synonyms

    1. 7491-09-0

    2. Rectalad Enema

    3. Rectalad

    4. Dioctyl Potassium Sulfosuccinate

    5. Cik9f54zhr

    6. Potassium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

    7. Potassium 1,4-bis(2-ethylhexyl) Sulfosuccinate

    8. Butanedioic Acid, Sulfo-, 1,4-bis(2-ethylhexyl) Ester, Potassium Salt

    9. Potassium 1,4-bis((2-ethylhexyl)oxy)-1,4-dioxobutane-2-sulfonate

    10. Potassium 1,2-bis(2-ethylhexyloxycarbonyl)ethanesulfonate

    11. Docusat Kalium

    12. Potassium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate

    13. Dioctylkaliumsulfosuccinat

    14. Unii-cik9f54zhr

    15. Docusate Potassium [usan]

    16. Docusate Potassium [usan:usp]

    17. Einecs 231-308-5

    18. Rectalad Enema (tn)

    19. Potassium 1,2-bis(2-ethylhexyloxycarbonyl)ethanesulphonate

    20. Docusate Potassium (usp)

    21. Ec 231-308-5

    22. Schembl61043

    23. Docusate Potassium [mi]

    24. Chembl2107648

    25. Dtxsid60996394

    26. Docusate Potassium [vandf]

    27. Docusate Potassium [mart.]

    28. Docusate Potassium [usp-rs]

    29. Docusate Potassium [who-dd]

    30. Akos037645443

    31. As-60792

    32. Docusate Potassium [usp Monograph]

    33. Cs-0455423

    34. D03886

    35. D93009

    36. Bis(2-ethylhexyl) Sulfosuccinate Potassium Salt

    37. Q27275483

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 460.7 g/mol
    Molecular Formula C20H37KO7S
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count18
    Exact Mass460.18970617 g/mol
    Monoisotopic Mass460.18970617 g/mol
    Topological Polar Surface Area118 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity546
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Surface-Active Agents

    Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics. (See all compounds classified as Surface-Active Agents.)